(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

C11H18O — CID 131057193

IUPAC(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@]12CCC[C@H]1CCCCC2=O
InChIInChI=1S/C11H18O/c1-11-8-4-6-9(11)5-2-3-7-10(11)12/h9H,2-8H2,1H3/t9-,11+/m1/s1
InChIKeyLPDMHSMXAWSDBI-KOLCDFICSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds

About (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 131057193) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID131057193
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@]12CCC[C@H]1CCCCC2=O
InChIInChI=1S/C11H18O/c1-11-8-4-6-9(11)5-2-3-7-10(11)12/h9H,2-8H2,1H3/t9-,11+/m1/s1
InChIKeyLPDMHSMXAWSDBI-KOLCDFICSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (CID 131057193) is (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is C[C@]12CCC[C@H]1CCCCC2=O.
What is the InChIKey of (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is LPDMHSMXAWSDBI-KOLCDFICSA-N. The full InChI is InChI=1S/C11H18O/c1-11-8-4-6-9(11)5-2-3-7-10(11)12/h9H,2-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 166.26 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 131057193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).